2024

1. Advances in approximate natural orbital functionals: From historical perspectives to contemporary developments

   Advances in Quantum Chemistry (Academic Press Inc.), pp. 15-66

2. All-Purpose Measure of Electron Correlation for Multireference Diagnostics

   Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 721-727

3. Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders

   Inorganic Chemistry, Vol. 63, Núm. 35, pp. 16362-16373

4. Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

   The Journal of chemical physics, Vol. 160, Núm. 21

5. An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment

   RSC Advances, Vol. 14, Núm. 5, pp. 2947-2960

6. Artificial Spores as Multi-Functional Biocatalysts to Perform Biosynthetic Cascades

   Advanced Functional Materials

7. Assessing the global natural orbital functional approximation on model systems with strong correlation

   Journal of Chemical Physics, Vol. 160, Núm. 20

8. Atomistic molecular simulations of Aβ-Zn conformational ensembles

   Proteins: Structure, Function and Bioinformatics, Vol. 92, Núm. 1, pp. 134-144

9. Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features

   Brain, Vol. 147, Núm. 8, pp. 2867-2883

10. Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications

    International Journal of Hydrogen Energy, Vol. 89, pp. 233-253

11. Chiral spin selectivity and chiroptical activity in helical molecules

    Journal of Chemical Physics, Vol. 161, Núm. 11

12. Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

    Chemical Science, Vol. 15, Núm. 16, pp. 6151-6159

13. Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**

    ChemCatChem, Vol. 16, Núm. 3

14. Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt2X Nanoclusters

    ChemPhysChem, Vol. 25, Núm. 12

15. Effect of self-lubricating carbon materials on the tribological performance of ultra-high molecular weight polyethylene

    Revista Mexicana de Fisica, Vol. 70, Núm. 2, pp. 1-16

16. Enantiospecificity in NMR enabled by chirality-induced spin selectivity

    Nature Communications , Vol. 15, Núm. 1

17. Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 2140-2151

18. Exploring the potential of natural orbital functionals

    Chemical Science

19. Gold-Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins

    Chemistry - A European Journal, Vol. 30, Núm. 15

20. High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4

    Journal of Biological Chemistry, Vol. 300, Núm. 4